1,3-di(tridecyl)pyrrolidin-1-ium bromide

C30H62BrN — CID 162511807

IUPAC1,3-di(tridecyl)pyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C30H61N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-26-28-31(29-30)27-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3;1H
InChIKeyIPOZBLZWUDLCDB-UHFFFAOYSA-N
MW516.74 g/mol
LogP5.91
Rot. Bonds24

About 1,3-di(tridecyl)pyrrolidin-1-ium bromide

1,3-di(tridecyl)pyrrolidin-1-ium bromide (PubChem CID 162511807) has the molecular formula C30H62BrN and a molecular weight of 516.74 g/mol. Its IUPAC name is 1,3-di(tridecyl)pyrrolidin-1-ium bromide.

Molecular Properties

Compound Name1,3-di(tridecyl)pyrrolidin-1-ium bromide
PubChem CID162511807
Molecular FormulaC30H62BrN
Molecular Weight516.74 g/mol
Exact Mass515.41
IUPAC Name1,3-di(tridecyl)pyrrolidin-1-ium bromide
SMILESCCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCC)C1.[Br-]
InChIInChI=1S/C30H61N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-26-28-31(29-30)27-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3;1H
InChIKeyIPOZBLZWUDLCDB-UHFFFAOYSA-N
XLogP5.91
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.74
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-di(nonadecyl)pyrrolidin-1-ium bromide
CID 162511830
1,3-di(tetradecyl)pyrrolidin-1-ium chloride
CID 162511911
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-butyl-1-undecylpyrrolidin-1-ium chloride
CID 171571284
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1,3-di(nonyl)piperidin-1-ium bromide
CID 162511915
1,3-di(icosyl)piperidin-1-ium bromide
CID 162511793
1,3-di(nonadecyl)piperidin-1-ium chloride
CID 162511824
3-propyl-1-undecylpyrrolidin-1-ium cyanide
CID 171571155
1-dodecyl-3-propylpyrrolidin-1-ium cyanide
CID 171571319
3-butyl-1-undecylpyrrolidin-1-ium acetate
CID 171570222
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141

Frequently Asked Questions

What is the IUPAC name of 1,3-di(tridecyl)pyrrolidin-1-ium bromide?
The IUPAC name of 1,3-di(tridecyl)pyrrolidin-1-ium bromide (CID 162511807) is 1,3-di(tridecyl)pyrrolidin-1-ium bromide.
What is the SMILES notation for 1,3-di(tridecyl)pyrrolidin-1-ium bromide?
The canonical SMILES for 1,3-di(tridecyl)pyrrolidin-1-ium bromide is CCCCCCCCCCCCCC1CC[NH+](CCCCCCCCCCCCC)C1.[Br-].
What is the InChIKey of 1,3-di(tridecyl)pyrrolidin-1-ium bromide?
The InChIKey is IPOZBLZWUDLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61N.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-26-28-31(29-30)27-24-22-20-18-16-14-12-10-8-6-4-2;/h30H,3-29H2,1-2H3;1H.
What are the key properties of 1,3-di(tridecyl)pyrrolidin-1-ium bromide?
1,3-di(tridecyl)pyrrolidin-1-ium bromide has a molecular weight of 516.74 g/mol, XLogP of 5.91, 24 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(tridecyl)pyrrolidin-1-ium bromide is sourced from PubChem (CID 162511807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).